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Date: Mon, 25 Aug 2003 08:07:41 -0700 (PDT)
From: Gurpreet Singh <gurpreetsingh147<<at>>yahoo.com>
Subject: CCL: Titanium
To: chemistry<<at>>ccl.net
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Dear CCLers,

                    In G98W, What basis sets can be used for Titanium ? I was told that the LanL2DZ basis was appropiate but many times the scf does not converge when I turn it on.

The same calculation runs perfectly for a lower basis set on all atoms.

The input file is attached.

Thank you,

Gurpreet Singh

NMR Div, NCL, Pune , India 

>>>>>>>>>> Convergence criterion not met.

SCF Done: E(RHF) = -5284.36805666 A.U. after 65 cycles

Convg = 0.6382D-03 -V/T = 2.0051

S**2 = 0.0000

KE= 5.257501392216D+03 PE=-2.745297553393D+04 EE= 9.537873151299D+03

Convergence failure -- run terminated.

Error termination via Lnk1e in h:\G98W\l502.exe

---------------------------------------------------------------------------

Input file

---------------------------------------------------------------------------------

%mem=250mb
%chk=et_01.chk
#p nmr hf/3-21g prop=efg Iop33(10=1) Extrabasis

ets10 site 6
nmr

-4 1
H      3.103734732    5.987514973    6.778284073 
TI     7.886360168   10.500499725    6.767665386 
TI     5.253900528    7.879365444    6.647471905 
H      9.782996178   12.649885178    6.902834892 
H      6.275192261   14.092790604    9.818439484 
SI     2.954096079    9.744250298    5.233300209 
H      0.384500682   10.893193245   11.607704163 
SI     6.026371479   12.764617920    5.322904110 
H      3.023486614    8.278820992   11.704815865 
H      9.439110756    8.705522537    8.162964821 
H      6.811385632    6.007072926    5.370864391 
H      2.960453272   13.505114555    1.702411890 
H      0.346313775    7.495884895    8.470077515 
SI     3.429080725   10.216356277    8.012237549 
H      5.646386623   10.835413933    1.600062847 
SI     5.585982323   12.375048637    8.106037140 
H      9.720950127    8.940502167    5.458132267 
H      7.105151653    6.400471687    8.067461014 
H      7.768979549   14.580838203    5.253762722 
H      1.101265550    8.016464233    5.198528767 
SI     1.374871016    9.213978767   10.019799232 
SI     3.989010811   11.787021637    3.252134085 
O      3.084014177   10.804594040    4.086316109 
O      0.469874352   10.196405411   10.853981018 
O      4.239344120    8.808654785    5.355118275 
O      2.807680130   10.480128288    6.600233555 
O      1.662942290    8.848347664    4.967466354 
O      4.908683777   12.642601967    4.213819027 
O      2.294543982    8.358397484   10.981483459 
O      6.895724773   11.437144279    5.462859631 
O      8.876994133    9.563855171    8.072471619 
O      5.364562988   13.026500702    6.704590797 
O      6.192787170    6.829734325    5.409123898 
O      6.856696129    8.906942368    6.614851475 
O      8.916023254   12.094055176    6.920479298 
O      3.655379295    6.857245445    6.790810585 
O      5.707406044   13.499653816    9.196580887 
O      4.317677975    8.899803162    7.910453320 
O      6.249120712    6.963720322    7.963241577 
O      6.904240131   11.484816551    8.024419785 
O      8.868480682    9.516183853    5.510910511 
O      4.342586517   11.446383476    8.441849709 
O      2.268520117   10.067877769    9.051887512 
O      4.882659912   10.933123589    2.284222364 
O      6.983282566   13.979946136    4.966518879 
O      0.454722732    8.229452133    9.184938431 
O      3.068862438   12.771547318    2.417273045 

2 3 0
LanL2DZ
****



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<DIV><FONT size=2>
<P>Dear CCLers,</P>
<P>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; In G98W, What basis sets can be used for Titanium ? I was told that the LanL2DZ basis was appropiate but&nbsp;many times the scf does not converge when I turn it on.</P>
<P>The same calculation runs perfectly for a lower basis set on all atoms.</P>
<P>The input file is attached.</P>
<P>Thank you,</P>
<P>Gurpreet Singh</P>
<P>NMR Div, NCL, Pune , India&nbsp;</P>
<P>&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt; Convergence criterion not met.</P>
<P>SCF Done: E(RHF) = -5284.36805666 A.U. after 65 cycles</P>
<P>Convg = 0.6382D-03 -V/T = 2.0051</P>
<P>S**2 = 0.0000</P>
<P>KE= 5.257501392216D+03 PE=-2.745297553393D+04 EE= 9.537873151299D+03</P>
<P>Convergence failure -- run terminated.</P>
<P>Error termination via Lnk1e in h:\G98W\l502.exe</P>
<P>---------------------------------------------------------------------------</P>
<P>Input file</P>
<P>---------------------------------------------------------------------------------</P>
<P>%mem=250mb<BR>%chk=et_01.chk<BR>#p nmr hf/3-21g prop=efg Iop33(10=1) Extrabasis</P>
<P>ets10 site 6<BR>nmr</P>
<P>-4 1<BR>H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3.103734732&nbsp;&nbsp;&nbsp; 5.987514973&nbsp;&nbsp;&nbsp; 6.778284073 <BR>TI&nbsp;&nbsp;&nbsp;&nbsp; 7.886360168&nbsp;&nbsp; 10.500499725&nbsp;&nbsp;&nbsp; 6.767665386 <BR>TI&nbsp;&nbsp;&nbsp;&nbsp; 5.253900528&nbsp;&nbsp;&nbsp; 7.879365444&nbsp;&nbsp;&nbsp; 6.647471905 <BR>H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 9.782996178&nbsp;&nbsp; 12.649885178&nbsp;&nbsp;&nbsp; 6.902834892 <BR>H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 6.275192261&nbsp;&nbsp; 14.092790604&nbsp;&nbsp;&nbsp; 9.818439484 <BR>SI&nbsp;&nbsp;&nbsp;&nbsp; 2.954096079&nbsp;&nbsp;&nbsp; 9.744250298&nbsp;&nbsp;&nbsp; 5.233300209 <BR>H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.384500682&nbsp;&nbsp; 10.893193245&nbsp;&nbsp; 11.607704163 <BR>SI&nbsp;&nbsp;&nbsp;&nbsp; 6.026371479&nbsp;&nbsp; 12.764617920&nbsp;&nbsp;&nbsp; 5.322904110 <BR>H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3.023486614&nbsp;&nbsp;&nbsp; 8.278820992&nbsp;&nbsp; 11.704815865 <BR>H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 9.439110756&nbsp;&nbsp;&nbsp;
 8.705522537&nbsp;&nbsp;&nbsp; 8.162964821 <BR>H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 6.811385632&nbsp;&nbsp;&nbsp; 6.007072926&nbsp;&nbsp;&nbsp; 5.370864391 <BR>H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2.960453272&nbsp;&nbsp; 13.505114555&nbsp;&nbsp;&nbsp; 1.702411890 <BR>H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.346313775&nbsp;&nbsp;&nbsp; 7.495884895&nbsp;&nbsp;&nbsp; 8.470077515 <BR>SI&nbsp;&nbsp;&nbsp;&nbsp; 3.429080725&nbsp;&nbsp; 10.216356277&nbsp;&nbsp;&nbsp; 8.012237549 <BR>H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 5.646386623&nbsp;&nbsp; 10.835413933&nbsp;&nbsp;&nbsp; 1.600062847 <BR>SI&nbsp;&nbsp;&nbsp;&nbsp; 5.585982323&nbsp;&nbsp; 12.375048637&nbsp;&nbsp;&nbsp; 8.106037140 <BR>H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 9.720950127&nbsp;&nbsp;&nbsp; 8.940502167&nbsp;&nbsp;&nbsp; 5.458132267 <BR>H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 7.105151653&nbsp;&nbsp;&nbsp; 6.400471687&nbsp;&nbsp;&nbsp; 8.067461014 <BR>H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 7.768979549&nbsp;&nbsp; 14.580838203&nbsp;&nbsp;&nbsp; 5.253762722
 <BR>H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.101265550&nbsp;&nbsp;&nbsp; 8.016464233&nbsp;&nbsp;&nbsp; 5.198528767 <BR>SI&nbsp;&nbsp;&nbsp;&nbsp; 1.374871016&nbsp;&nbsp;&nbsp; 9.213978767&nbsp;&nbsp; 10.019799232 <BR>SI&nbsp;&nbsp;&nbsp;&nbsp; 3.989010811&nbsp;&nbsp; 11.787021637&nbsp;&nbsp;&nbsp; 3.252134085 <BR>O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3.084014177&nbsp;&nbsp; 10.804594040&nbsp;&nbsp;&nbsp; 4.086316109 <BR>O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.469874352&nbsp;&nbsp; 10.196405411&nbsp;&nbsp; 10.853981018 <BR>O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 4.239344120&nbsp;&nbsp;&nbsp; 8.808654785&nbsp;&nbsp;&nbsp; 5.355118275 <BR>O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2.807680130&nbsp;&nbsp; 10.480128288&nbsp;&nbsp;&nbsp; 6.600233555 <BR>O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.662942290&nbsp;&nbsp;&nbsp; 8.848347664&nbsp;&nbsp;&nbsp; 4.967466354 <BR>O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 4.908683777&nbsp;&nbsp; 12.642601967&nbsp;&nbsp;&nbsp; 4.213819027 <BR>O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2.294543982&nbsp;&nbsp;&nbsp;
 8.358397484&nbsp;&nbsp; 10.981483459 <BR>O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 6.895724773&nbsp;&nbsp; 11.437144279&nbsp;&nbsp;&nbsp; 5.462859631 <BR>O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 8.876994133&nbsp;&nbsp;&nbsp; 9.563855171&nbsp;&nbsp;&nbsp; 8.072471619 <BR>O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 5.364562988&nbsp;&nbsp; 13.026500702&nbsp;&nbsp;&nbsp; 6.704590797 <BR>O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 6.192787170&nbsp;&nbsp;&nbsp; 6.829734325&nbsp;&nbsp;&nbsp; 5.409123898 <BR>O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 6.856696129&nbsp;&nbsp;&nbsp; 8.906942368&nbsp;&nbsp;&nbsp; 6.614851475 <BR>O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 8.916023254&nbsp;&nbsp; 12.094055176&nbsp;&nbsp;&nbsp; 6.920479298 <BR>O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3.655379295&nbsp;&nbsp;&nbsp; 6.857245445&nbsp;&nbsp;&nbsp; 6.790810585 <BR>O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 5.707406044&nbsp;&nbsp; 13.499653816&nbsp;&nbsp;&nbsp; 9.196580887 <BR>O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 4.317677975&nbsp;&nbsp;&nbsp; 8.899803162&nbsp;&nbsp;&nbsp; 7.910453320
 <BR>O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 6.249120712&nbsp;&nbsp;&nbsp; 6.963720322&nbsp;&nbsp;&nbsp; 7.963241577 <BR>O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 6.904240131&nbsp;&nbsp; 11.484816551&nbsp;&nbsp;&nbsp; 8.024419785 <BR>O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 8.868480682&nbsp;&nbsp;&nbsp; 9.516183853&nbsp;&nbsp;&nbsp; 5.510910511 <BR>O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 4.342586517&nbsp;&nbsp; 11.446383476&nbsp;&nbsp;&nbsp; 8.441849709 <BR>O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2.268520117&nbsp;&nbsp; 10.067877769&nbsp;&nbsp;&nbsp; 9.051887512 <BR>O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 4.882659912&nbsp;&nbsp; 10.933123589&nbsp;&nbsp;&nbsp; 2.284222364 <BR>O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 6.983282566&nbsp;&nbsp; 13.979946136&nbsp;&nbsp;&nbsp; 4.966518879 <BR>O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.454722732&nbsp;&nbsp;&nbsp; 8.229452133&nbsp;&nbsp;&nbsp; 9.184938431 <BR>O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3.068862438&nbsp;&nbsp; 12.771547318&nbsp;&nbsp;&nbsp; 2.417273045 </P>
<P>2 3 0<BR>LanL2DZ<BR>****</P></FONT></DIV><p><hr SIZE=1>
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